Communication: A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke- Ernzerhof)

Journal of Chemical Physics

Volumn 135, Issue 7, 2011, Pages

  Song, Jong Won ^a,b   Yamashita, Koichi ^c   Hirao, Kimihiko ^a  

^a RIKEN   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; BARRIER HEIGHTS; ERROR FUNCTION; GAUSSIANS; HARTREE-FOCK; HYBRID EXCHANGE; PERIODIC BOUNDARY CONDITIONS; TIME COST;

ENERGY GAP;

GAUSSIAN DISTRIBUTION;

EID: 80052040822     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3628522     Document Type: Article

References (31)

1. W. Kohn and L. J. Sham, Phys. Rev. 140 (4A), 1133 (1965). 10.1103/PhysRev.140.A1133
2. J. P. Perdew, Phys. Rev. Lett. 55 (16), 1665 (1985). 10.1103/PhysRevLett. 55.1665
3. V. V. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44 (3), 943 (1991). 10.1103/PhysRevB.44.943
4. W. G. Aulbur, L. Jonsson, and J. W. Wilkins, Solid State Phys. 54, 1 (2000). 10.1016/S0081-1947(08)60248-9
5. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118 (18), 8207 (2003). 10.1063/1.1564060
6. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124 (21), 219906(E) (2006). 10.1063/1.2204597 (Pubitemid 43877849)
7. J. Heyd and G. E. Scuseria, J. Chem. Phys. 120 (16), 7274 (2004). 10.1063/1.1668634
8. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 123 (17), 174101 (2005). 10.1063/1.2085170 (Pubitemid 41567389)
9. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, Phys. Chem. Chem. Phys. 11 (3), 443 (2009). 10.1039/b812838c
10. T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Phys. 127 (22), 221103 (2007). 10.1063/1.2822021 (Pubitemid 350262189)
11. T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Theory Comput. 4 (8), 1254 (2008). 10.1021/ct800149y
12. A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996), pp. 327.
13. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115 (8), 3540 (2001). 10.1063/1.1383587 (Pubitemid 32795665)
14. J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126 (15), 154105 (2007). 10.1063/1.2721532 (Pubitemid 46644908)
15. J.-W. Song, S. Tokura, T. Sato, M. A. Watson, and K. Hirao, J. Chem. Phys. 127 (15), 154109 (2007). 10.1063/1.2790017 (Pubitemid 351260744)
16. J.-W. Song, S. Tokura, T. Sato, M. A. Watson, and K. Hirao, J. Chem. Phys. 131 (5), 059901(E) (2009). 10.1063/1.3202436
17. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A 70 (6) (2004). 10.1103/PhysRevA.70.062505 (Pubitemid 40213830)
18. P. M. W. Gill and R. D. Adamson, Chem. Phys. Lett. 261 (1-2), 105 (1996). 10.1016/0009-2614(96)00931-1
19. J. Heyd and G. E. Scuseria, J. Chem. Phys. 121 (3), 1187 (2004). 10.1063/1.1760074
20. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77 (18), 3865 (1996). 10.1103/PhysRevLett.77.3865
21. O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 125 (7), 074106 (2006). 10.1063/1.2244560 (Pubitemid 44267408)
22. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125 (23), 234109 (2006). 10.1063/1.2409292 (Pubitemid 46013638)
23. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106 (3), 1063 (1997). 10.1063/1.473182
24. Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A 108 (14), 2715 (2004). 10.1021/jp049908s
25. Y. Zhao, N. Gonzalez-Garcia, and D. G. Truhlar, J. Phys. Chem. A 109 (9), 2012 (2005). 10.1021/jp045141s
26. Y. Zhao, N. Gonzalez-Garcia, and D. G. Truhlar, J. Phys. Chem. A 110 (14), 4942(E) (2006). 10.1021/jp061040d
27. A. F. Izmaylov, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 125 (10), 104103 (2006). 10.1063/1.2347713 (Pubitemid 44396483)
28. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
29. See supplementary material at http://dx.doi.org/10.1063/1.3628522 E-JCPSA6-135-018133 for details of the calculated barrier heights, band gaps, and lattice constants of Gau-PBE.
30. O. A. Vydrov, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 126 (15), 154109 (2007). 10.1063/1.2723119 (Pubitemid 46644911)
31. A. J. Cohen, P. Mori-Sanchez, and W. Yang, J. Chem. Phys. 126 (19), 191109 (2007). 10.1063/1.2741248 (Pubitemid 46794108)